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Dy2AlIrRu

High-Entropy Materials HEA

MP-ID: mp-3244936 · Space group: Imm2 (#44)

Basic Information

Formula
Dy2AlIrRu
MP-ID
mp-3244936
Elements
4
Sites
5
Density
10.7796
g/cm³
Volume
99.40
ų
Cell a
5.5248
Å
Cell b
5.5248
Å
Cell c
5.5248
Å
α Angle
137.44
°
β Angle
116.05
°
γ Angle
79.88
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.43 4.8144 41.0 (1,0,0)
20.97 4.2360 3.5 (1,1,-1)
24.56 3.6249 19.6 (1,0,-1)
24.56 3.6249 19.6 (0,1,0)
26.95 3.3080 86.2 (0,0,1)
30.56 2.9255 1.4 (1,-1,1)
34.40 2.6072 61.6 (2,0,-1)
34.40 2.6072 30.8 (1,1,0)
34.40 2.6072 30.8 (0,2,-1)
35.29 2.5433 19.7 (2,1,-1)
35.29 2.5433 19.7 (1,2,-2)
37.36 2.4072 63.6 (2,0,0)
37.36 2.4072 63.6 (0,2,-2)
39.01 2.3090 55.4 (2,1,-2)
39.01 2.3090 55.4 (1,2,-1)
39.59 2.2766 33.3 (0,1,-2)
39.59 2.2766 100.0 (2,-1,0)
42.69 2.1180 29.5 (2,2,-2)
45.22 2.0053 55.4 (1,-1,-1)
49.22 1.8511 3.5 (1,0,-2)
49.22 1.8511 3.5 (0,1,1)
51.21 1.7837 2.2 (3,1,-2)
51.21 1.7837 1.1 (2,2,-1)
51.21 1.7837 1.1 (1,3,-2)
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Energy Properties

Formation Energy/atom
-0.81667
eV/atom
Energy/atom
-30.51259
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.5126
eV/atom
Volume/atom
19.88
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
5.4230
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.144%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4401
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.937
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3244936
Reference Citation

The crystal structure and related material properties of Dy2AlIrRu were obtained from the Materials Project database (MP-ID: mp-3244936, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Dy2AlIrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52481571
_cell_length_b   5.52481362
_cell_length_c   5.52481543
_cell_angle_alpha   137.43658997
_cell_angle_beta   116.05417233
_cell_angle_gamma   79.87770291
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2AlIrRu
_chemical_formula_sum   'Dy2 Al1 Ir1 Ru1'
_cell_volume   99.40034157
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Dy  Dy0  1  0.69972069  0.20151706  0.49820363  1.0
  Dy  Dy1  1  0.29668657  0.79848394  0.49820563  1.0
  Al  Al2  1  0.00282170  1.00000000  0.00282170  1.0
  Ir  Ir3  1  0.73632796  0.50000000  0.23632796  1.0
  Ru  Ru4  1  0.26444107  0.50000100  0.76444207  1.0
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